1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate

C107H181NO32 — CID 160968036

About 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate

1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate (PubChem CID 160968036) has the molecular formula C107H181NO32 and a molecular weight of 1993.60 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate
• PubChem CID: 160968036
• Molecular Formula: C107H181NO32
• Molecular Weight: 1993.60 g/mol
• Exact Mass: 1992.26
• IUPAC Name: 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate
• SMILES: CC(=O)OC(C)OC(=O)C(C)C.CC(C)C(=O)OCCN1CCOCC1.CC(C)C(=O)OCOC(=O)C(C)(C)C.CC(C)C(=O)Oc1ccc2c(c1)CCC2.CC(C)C(=O)Oc1ccccc1.CC(C)CCOC(=O)C(C)C.CC(C)OC(=O)C(C)C.CC(OC(=O)C(C)C)OC(=O)C(C)C.CCCCOC(=O)C(C)C.CCOC(=O)C(C)C.COC(=O)C(C)C.COc1ccccc1OC(=O)C(C)C
• InChI: InChI=1S/C13H16O2.C11H14O3.C10H19NO3.2C10H18O4.C10H12O2.C9H18O2.C8H14O4.C8H16O2.C7H14O2.C6H12O2.C5H10O2/c1-9(2)13(14)15-12-7-6-10-4-3-5-11(10)8-12;1-8(2)11(12)14-10-7-5-4-6-9(10)13-3;1-9(2)10(12)14-8-5-11-3-6-13-7-4-11;1-7(2)8(11)13-6-14-9(12)10(3,4)5;1-6(2)9(11)13-8(5)14-10(12)7(3)4;1-8(2)10(11)12-9-6-4-3-5-7-9;1-7(2)5-6-11-9(10)8(3)4;1-5(2)8(10)12-7(4)11-6(3)9;1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)9-6(3)4;1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h6-9H,3-5H2,1-2H3;4-8H,1-3H3;9H,3-8H2,1-2H3;7H,6H2,1-5H3;6-8H,1-5H3;3-8H,1-2H3;7-8H,5-6H2,1-4H3;5,7H,1-4H3;7H,4-6H2,1-3H3;5-6H,1-4H3;5H,4H2,1-3H3;4H,1-3H3
• InChIKey: SXWOFCTUGVXOAJ-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 416.20 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.60
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate?

The IUPAC name of 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate (CID 160968036) is 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate.

What is the SMILES notation for 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate?

The canonical SMILES for 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate is CC(=O)OC(C)OC(=O)C(C)C.CC(C)C(=O)OCCN1CCOCC1.CC(C)C(=O)OCOC(=O)C(C)(C)C.CC(C)C(=O)Oc1ccc2c(c1)CCC2.CC(C)C(=O)Oc1ccccc1.CC(C)CCOC(=O)C(C)C.CC(C)OC(=O)C(C)C.CC(OC(=O)C(C)C)OC(=O)C(C)C.CCCCOC(=O)C(C)C.CCOC(=O)C(C)C.COC(=O)C(C)C.COc1ccccc1OC(=O)C(C)C.

What is the InChIKey of 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate?

The InChIKey is SXWOFCTUGVXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C11H14O3.C10H19NO3.2C10H18O4.C10H12O2.C9H18O2.C8H14O4.C8H16O2.C7H14O2.C6H12O2.C5H10O2/c1-9(2)13(14)15-12-7-6-10-4-3-5-11(10)8-12;1-8(2)11(12)14-10-7-5-4-6-9(10)13-3;1-9(2)10(12)14-8-5-11-3-6-13-7-4-11;1-7(2)8(11)13-6-14-9(12)10(3,4)5;1-6(2)9(11)13-8(5)14-10(12)7(3)4;1-8(2)10(11)12-9-6-4-3-5-7-9;1-7(2)5-6-11-9(10)8(3)4;1-5(2)8(10)12-7(4)11-6(3)9;1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)9-6(3)4;1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h6-9H,3-5H2,1-2H3;4-8H,1-3H3;9H,3-8H2,1-2H3;7H,6H2,1-5H3;6-8H,1-5H3;3-8H,1-2H3;7-8H,5-6H2,1-4H3;5,7H,1-4H3;7H,4-6H2,1-3H3;5-6H,1-4H3;5H,4H2,1-3H3;4H,1-3H3.

What are the key properties of 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate?

1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate has a molecular weight of 1993.60 g/mol, XLogP of 20.15, 34 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 2-methylpropanoate;butyl 2-methylpropanoate;2,3-dihydro-1H-inden-5-yl 2-methylpropanoate;ethyl 2-methylpropanoate;(2-methoxyphenyl) 2-methylpropanoate;3-methylbutyl 2-methylpropanoate;methyl 2-methylpropanoate;1-(2-methylpropanoyloxy)ethyl 2-methylpropanoate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-morpholin-4-ylethyl 2-methylpropanoate;phenyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 160968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).